Interaction

curated

Interaction Scheme

Molecule

Untitled
DMSO

c = 0.325 µM

Host

Cx4r c5
Cx4R-C5

c = 0.0 — 0.325 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.59⋅104 M-1
Kd =
logKa = 4.88
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.86 -6.66
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Δδbound = 2.0 ppm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Chloroform-D
Please find here information about the dataset this interaction is part of.
Citation:

A. Velásquez-Silva, R. S. Forero, E. Sanabria, A. Pérez-Redondo, M. MALDONADO, SupraBank 2024, Host-guest inclusion systems of tetra(alkyl)resorcin [4]arenes with choline in DMSO: Dynamic NMR studies and X-ray structural characterization of the 1:1 inclusion complex (dataset). https://doi.org/10.34804/supra.20210928329

Link: https://doi.org/10.34804/supra.20210928329
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

A. Velásquez-Silva, R. S. Forero, E. Sanabria, A. Pérez-Redondo, M. Maldonado, Journal of Molecular Structure 2019, 1198, 126846.

Link: https://doi.org/10.1016/j.molstruc.2019.07.093
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of DMSO (0.0002636513390324207 M) and Cx4R-C5 (0 — 0.0005273026780648414 M).